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6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine (FDB016144)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2019-11-26 03:12:48 UTC
Primary IDFDB016144
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine
Description6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine is a baked, earthy, and nut tasting compound. 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine has been detected, but not quantified in, several different foods, such as coffee and coffee products, potatos (Solanum tuberosum), nuts, breakfast cereal, and robusta coffees (Coffea canephora). This could make 6,7-dihydro-5-methyl-5H-cyclopenta[b]pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine.
CAS Number23747-48-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility46 g/LALOGPS
logP1.27ALOGPS
logP0.84ChemAxon
logS-0.46ALOGPS
pKa (Strongest Basic)1.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.35 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10N2
IUPAC name5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
InChI IdentifierInChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
InChI KeyYZEFQPIMXZVPKP-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2=C1N=CC=N2
Average Molecular Weight134.1784
Monoisotopic Molecular Weight134.08439833
Classification
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.61%; H 7.51%; N 20.88%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05nf-6900000000-2906b3f1a60c022f3783Spectrum
Predicted GC-MS6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-406813d8116863ccf1e32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9a26cc4a02bda4731c352016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9300000000-f2102f670590a6dda4cb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-65295988de494826aaa52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-46823726a0670447c9b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-6900000000-8a95ebe63e999ab7bf962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-01d3d9050ab710b33e952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-08f65d2671144611677b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-b7066717cdb0f4c4d8a52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ac53f30f5946fcc05e5c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-f8b041142d824b822c6b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9200000000-7a9b4bb0887f0de3613a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID29734
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID32065
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37149
CRC / DFC (Dictionary of Food Compounds) IDKOO22-X:KOO22-X
EAFUS ID2309
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID23747-48-0
GoodScent IDrw1035761
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
nut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
baked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peanut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference